N,N-dimethyl-2-{2-[({1-oxaspiro[4.5]decan-3-yl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 630684
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C20H29N3O3/c1-23(2)18(24)12-15-8-4-5-9-17(15)22-19(25)21-16-13-20(26-14-16)10-6-3-7-11-20/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H2,21,22,25)
• InChIKey: DCKKQXHKXLYRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-[({1-oxaspiro[4.5]decan-3-yl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: N,N-dimethyl-2-{2-[({1-oxaspiro[4.5]decan-3-yl}carbamoyl)amino]phenyl}acetamide
• 别名: N,N-dimethyl-2-(2-{[(1-oxaspiro[4.5]dec-3-ylamino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.153018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.00351
• LogD (pH = 7.4): 2.0035093
• Log P: 2.0035102
• 摩尔折射率: 101.9315 cm^3
• 极化性: 38.88982 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4